From 524470f9fc0691fc7cb9f25e85142168f5e05097 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Feb 2024 11:03:44 -0500 Subject: [PATCH] document restriction for molecule sets. improve warning message. --- doc/src/create_atoms.rst | 5 +++++ src/create_atoms.cpp | 3 ++- 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 5d1e7c872c..f0dc857dcd 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -536,6 +536,11 @@ command. A rotation vector specified for a single molecule must be in the z-direction for a 2d model. +For :doc:`molecule templates ` that are created from multiple +files, i.e. contain multiple molecule *sets*, only the first set is +used. To create multiple molecules the files currently need to be +merged and different molecule IDs assigned with a Molecules section. + Related commands """""""""""""""" diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 75c30bd0b8..8e21c19c9a 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -179,7 +179,8 @@ void CreateAtoms::command(int narg, char **arg) if (imol == -1) error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]); if ((atom->molecules[imol]->nset > 1) && (comm->me == 0)) - error->warning(FLERR, "Molecule template for create_atoms has multiple molecules"); + error->warning(FLERR, "Molecule template for create_atoms has multiple molecule sets. " + "Only the first set will be used."); mode = MOLECULE; onemol = atom->molecules[imol]; molseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);